/9H2O/9Agua-solo/gas CONF6

Title:	/9H2O/9Agua-solo/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497355
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF6_orca
O	2.699845	0.470310	0.414816
H	2.157974	1.100982	-0.133390
H	3.576461	0.848965	0.495594
H	-3.359078	1.583440	-0.570712
H	-2.525287	-0.543376	-0.420168
H	2.300144	-1.156477	-0.468228
O	1.041371	1.958973	-0.987807
H	0.654616	1.286976	-1.576941
O	-0.803640	2.028560	1.180934
H	-0.849181	2.760172	1.799579
H	0.354840	2.149439	-0.326740
H	-0.308972	1.292715	1.654271
O	-2.035493	-1.328417	-0.745030
H	-1.445718	-0.993810	-1.439793
O	-3.125746	1.005970	0.157647
H	-2.346258	1.418884	0.580902
O	1.765632	-1.831426	-0.920366
H	1.157310	-2.156544	-0.234033
O	0.118679	-0.345331	-2.329248
H	0.225329	-0.496094	-3.270251
H	0.772024	-0.946524	-1.873288
O	-0.298395	-2.153091	0.990263
H	-1.028805	-1.862250	0.364451
H	-0.600453	-2.959890	1.410625
O	0.580487	0.128715	2.279829
H	1.442805	0.215193	1.840565
H	0.229461	-0.727898	1.965873

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995942
O1	H3	0.958311
H4	O15	0.958343
H5	O13	0.980675
H6	O17	0.972465
O7	H8	0.973775
O7	H11	0.971911
O9	H12	1.005093
O9	H10	0.959193
O13	H14	0.970820
O15	H16	0.978389
O17	H18	0.973042
O19	H20	0.958953
O19	H21	0.998094
O22	H23	1.004852
O22	H24	0.958576
O25	H26	0.971609
O25	H27	0.977534

Total SCF energy

	Value	Units
Total Energy	-686.55556988	Eh
Nuclear Repulsion	617.11797113	Eh
Electronic Energy	-1303.67354101	Eh
One Electron Energy	-2176.85338430	Eh
Two Electron Energy	873.17984329	Eh
Potential Energy	-1368.93604050	Eh
Kinetic Energy	682.38047061	Eh
Virial Ratio	2.00611843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43427	-0.06306	0.37121
y	0.78689	-0.08564	0.70126
z	-0.23619	0.08750	-0.14869
μ [Debye]			2.05189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55556988	Eh
Dispersion correction	-0.01070073	Eh
Final Single Point Energy	-686.48295456	Eh
Nuclear Repulsion	617.11797113	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF6_orca
O	2.699470	0.472004	0.418036
H	2.160993	1.096494	-0.141029
H	3.577110	0.848636	0.496681
H	-3.364986	1.583662	-0.566899
H	-2.523098	-0.542944	-0.417735
H	2.300029	-1.156065	-0.466556
O	1.042620	1.957605	-0.986196
H	0.655581	1.287446	-1.577441
O	-0.803609	2.029109	1.179621
H	-0.849050	2.760570	1.798435
H	0.354732	2.149924	-0.327213
H	-0.309918	1.292323	1.653033
O	-2.035248	-1.327674	-0.745700
H	-1.445955	-0.991509	-1.440636
O	-3.126791	1.005489	0.159303
H	-2.345812	1.418405	0.579556
O	1.764298	-1.829937	-0.919071
H	1.157065	-2.156962	-0.232584
O	0.119204	-0.345186	-2.328504
H	0.225400	-0.494286	-3.269747
H	0.773952	-0.945816	-1.873281
O	-0.299949	-2.153127	0.990160
H	-1.028779	-1.867900	0.359747
H	-0.599990	-2.959804	1.412455
O	0.579873	0.129734	2.278190
H	1.443670	0.215149	1.841577
H	0.229154	-0.727158	1.965151

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996242
O1	H3	0.958274
H4	O15	0.958327
H5	O13	0.980490
H6	O17	0.972564
O7	H8	0.973901
O7	H11	0.971821
O9	H12	1.005337
O9	H10	0.959182
O13	H14	0.971190
O15	H16	0.978284
O17	H18	0.973109
O19	H20	0.958878
O19	H21	0.998338
O22	H23	1.004972
O22	H24	0.958689
O25	H26	0.971634
O25	H27	0.977375

Total SCF energy

	Value	Units
Total Energy	-686.55559433	Eh
Nuclear Repulsion	617.20476884	Eh
Electronic Energy	-1303.76036317	Eh
One Electron Energy	-2177.03888355	Eh
Two Electron Energy	873.27852038	Eh
Potential Energy	-1368.93517457	Eh
Kinetic Energy	682.37958024	Eh
Virial Ratio	2.00611978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.44145	-0.06415	0.37730
y	0.77753	-0.08340	0.69414
z	-0.24818	0.08985	-0.15833
μ [Debye]			2.04808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55559433	Eh
Dispersion correction	-0.01070157	Eh
Final Single Point Energy	-686.48295471	Eh
Nuclear Repulsion	617.20476884	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF6_orca
O	2.700792	0.471031	0.416376
H	2.159345	1.100589	-0.134202
H	3.577999	0.848149	0.497112
H	-3.369674	1.583014	-0.563292
H	-2.522712	-0.543362	-0.418310
H	2.300063	-1.156393	-0.466179
O	1.044092	1.956232	-0.986616
H	0.656206	1.286097	-1.577324
O	-0.803343	2.029135	1.178272
H	-0.849059	2.760826	1.796790
H	0.356503	2.150109	-0.327750
H	-0.309041	1.292650	1.651909
O	-2.034565	-1.327851	-0.746246
H	-1.445192	-0.991038	-1.441031
O	-3.127095	1.004285	0.161029
H	-2.345619	1.418170	0.579308
O	1.763697	-1.829548	-0.918982
H	1.156602	-2.157135	-0.232606
O	0.119873	-0.345016	-2.328521
H	0.225830	-0.493708	-3.269816
H	0.773553	-0.946903	-1.873039
O	-0.299929	-2.154464	0.989107
H	-1.029345	-1.865961	0.360739
H	-0.601723	-2.959822	1.412735
O	0.580012	0.129985	2.276568
H	1.443786	0.215750	1.839871
H	0.228925	-0.726630	1.963452

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996315
O1	H3	0.958242
H4	O15	0.958339
H5	O13	0.980435
H6	O17	0.972552
O7	H8	0.973895
O7	H11	0.971839
O9	H12	1.005523
O9	H10	0.959180
O13	H14	0.971355
O15	H16	0.978245
O17	H18	0.973134
O19	H20	0.958839
O19	H21	0.998514
O22	H23	1.005051
O22	H24	0.958719
O25	H26	0.971682
O25	H27	0.977289

Total SCF energy

	Value	Units
Total Energy	-686.55562546	Eh
Nuclear Repulsion	617.25548402	Eh
Electronic Energy	-1303.81110947	Eh
One Electron Energy	-2177.14227317	Eh
Two Electron Energy	873.33116370	Eh
Potential Energy	-1368.93525604	Eh
Kinetic Energy	682.37963058	Eh
Virial Ratio	2.00611975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43231	-0.06244	0.36987
y	0.78810	-0.08582	0.70227
z	-0.23607	0.08663	-0.14943
μ [Debye]			2.05292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55562546	Eh
Dispersion correction	-0.01070344	Eh
Final Single Point Energy	-686.48296545	Eh
Nuclear Repulsion	617.25548402	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF6_orca
O	2.701357	0.471445	0.417708
H	2.160120	1.099516	-0.135221
H	3.578738	0.848318	0.497658
H	-3.374351	1.581072	-0.558564
H	-2.524048	-0.543813	-0.421610
H	2.298594	-1.154922	-0.466127
O	1.045857	1.956134	-0.986875
H	0.659119	1.284217	-1.576363
O	-0.803088	2.029500	1.176811
H	-0.849413	2.761082	1.795399
H	0.358530	2.148650	-0.327320
H	-0.307915	1.293427	1.650339
O	-2.033706	-1.328075	-0.747063
H	-1.443231	-0.991490	-1.440815
O	-3.127229	1.002309	0.164161
H	-2.346106	1.418517	0.580914
O	1.763883	-1.829463	-0.918756
H	1.155110	-2.155904	-0.233337
O	0.120515	-0.344547	-2.328455
H	0.226899	-0.493841	-3.269635
H	0.773748	-0.946330	-1.871743
O	-0.300104	-2.155393	0.988609
H	-1.030057	-1.862847	0.362585
H	-0.603723	-2.960008	1.412106
O	0.579449	0.130207	2.275306
H	1.442789	0.216680	1.837897
H	0.228268	-0.726227	1.961739

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996565
O1	H3	0.958239
H4	O15	0.958315
H5	O13	0.980521
H6	O17	0.972520
O7	H8	0.973928
O7	H11	0.971851
O9	H12	1.005599
O9	H10	0.959171
O13	H14	0.971206
O15	H16	0.978297
O17	H18	0.973123
O19	H20	0.958867
O19	H21	0.998720
O22	H23	1.005147
O22	H24	0.958613
O25	H26	0.971679
O25	H27	0.977308

Total SCF energy

	Value	Units
Total Energy	-686.55565834	Eh
Nuclear Repulsion	617.29094036	Eh
Electronic Energy	-1303.84659870	Eh
One Electron Energy	-2177.20570262	Eh
Two Electron Energy	873.35910392	Eh
Potential Energy	-1368.93531244	Eh
Kinetic Energy	682.37965411	Eh
Virial Ratio	2.00611977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42384	-0.06106	0.36278
y	0.79229	-0.08725	0.70504
z	-0.23722	0.08640	-0.15081
μ [Debye]			2.05153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55565834	Eh
Dispersion correction	-0.0107066	Eh
Final Single Point Energy	-686.48296752	Eh
Nuclear Repulsion	617.29094036	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/gas CONF6_orca
O	2.701357	0.471445	0.417708
H	2.160120	1.099516	-0.135221
H	3.578738	0.848318	0.497658
H	-3.374351	1.581072	-0.558564
H	-2.524048	-0.543813	-0.421610
H	2.298594	-1.154922	-0.466127
O	1.045857	1.956134	-0.986875
H	0.659119	1.284217	-1.576363
O	-0.803088	2.029500	1.176811
H	-0.849413	2.761082	1.795399
H	0.358530	2.148650	-0.327320
H	-0.307915	1.293427	1.650339
O	-2.033706	-1.328075	-0.747063
H	-1.443231	-0.991490	-1.440815
O	-3.127229	1.002309	0.164161
H	-2.346106	1.418517	0.580914
O	1.763883	-1.829463	-0.918756
H	1.155110	-2.155904	-0.233337
O	0.120515	-0.344547	-2.328455
H	0.226899	-0.493841	-3.269635
H	0.773748	-0.946330	-1.871743
O	-0.300104	-2.155393	0.988609
H	-1.030057	-1.862847	0.362585
H	-0.603723	-2.960008	1.412106
O	0.579449	0.130207	2.275306
H	1.442789	0.216680	1.837897
H	0.228268	-0.726227	1.961739

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.996565
O1	H3	0.958239
H4	O15	0.958315
H5	O13	0.980521
H6	O17	0.972520
O7	H8	0.973928
O7	H11	0.971851
O9	H12	1.005599
O9	H10	0.959171
O13	H14	0.971206
O15	H16	0.978297
O17	H18	0.973123
O19	H20	0.958867
O19	H21	0.998720
O22	H23	1.005147
O22	H24	0.958613
O25	H26	0.971679
O25	H27	0.977308

Total SCF energy

	Value	Units
Total Energy	-686.55565492	Eh
Nuclear Repulsion	617.29094036	Eh
Electronic Energy	-1303.84659528	Eh
One Electron Energy	-2177.20572767	Eh
Two Electron Energy	873.35913239	Eh
Potential Energy	-1368.93511258	Eh
Kinetic Energy	682.37945767	Eh
Virial Ratio	2.00612005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42384	-0.06102	0.36282
y	0.79229	-0.08729	0.70501
z	-0.23722	0.08640	-0.15081
μ [Debye]			2.05150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.55565492	Eh
Dispersion correction	-0.0107066	Eh
Final Single Point Energy	-686.4829641	Eh
Nuclear Repulsion	617.29094036	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results